(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

C22H25NO7 — CID 44564636

IUPAC(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@H](O)CC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H25NO7/c1-4-5-11-15(24)12-16-13(2)17(25)21(30-16)19(27)22(29-3,23-20(21)28)18(26)14-9-7-6-8-10-14/h5-11,15,19,24,27H,4,12H2,1-3H3,(H,23,28)/b11-5-/t15-,19+,21+,22+/m0/s1
InChIKeyABVYJVMGGWAIQD-CDFZCAETSA-N
MW415.44 g/mol
LogP1.03
Rot. Bonds7

About (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 44564636) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID44564636
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@H](O)CC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H25NO7/c1-4-5-11-15(24)12-16-13(2)17(25)21(30-16)19(27)22(29-3,23-20(21)28)18(26)14-9-7-6-8-10-14/h5-11,15,19,24,27H,4,12H2,1-3H3,(H,23,28)/b11-5-/t15-,19+,21+,22+/m0/s1
InChIKeyABVYJVMGGWAIQD-CDFZCAETSA-N
XLogP1.03
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 44564636) is (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C\[C@H](O)CC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O.
What is the InChIKey of (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is ABVYJVMGGWAIQD-CDFZCAETSA-N. The full InChI is InChI=1S/C22H25NO7/c1-4-5-11-15(24)12-16-13(2)17(25)21(30-16)19(27)22(29-3,23-20(21)28)18(26)14-9-7-6-8-10-14/h5-11,15,19,24,27H,4,12H2,1-3H3,(H,23,28)/b11-5-/t15-,19+,21+,22+/m0/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 415.44 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R)-8-benzoyl-9-hydroxy-2-[(Z,2R)-2-hydroxyhex-3-enyl]-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 44564636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).